N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine

• ChemBase编号: 553149
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(nc(c(o1)C)CN(C1CCOC1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(C1COCC1)C
• InChI: InChI=1S/C18H24N2O3/c1-4-22-17-8-6-5-7-15(17)18-19-16(13(2)23-18)11-20(3)14-9-10-21-12-14/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: YTSZKTABVPXRFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55203134
• LogD (pH = 7.4): 2.046756
• Log P: 2.2627006
• 摩尔折射率: 99.8611 cm^3
• 极化性: 35.24619 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.77
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4